Propane-1,3-dithiol

C3H8S2CAS 109-80-8108.22 g/mol

Open in Covalent MOL file
HSSH
Thiol

Properties

Molecular formula
C3H8S2
Molar mass
108.22 g/mol
Exact mass
108.0067 Da
Density
1.0783 g/mL (at 20 °C)
Melting point
−79 °C
Boiling point
172.9 °C
Flash point
58.9 °C
Water solubility
< 1 g/L (21.1 °C)
logP
1.24Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 154 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
109-80-8
SMILES
SCCCS
InChIKey
ZJLMKPKYJBQJNH-UHFFFAOYSA-N
InChI
InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

12 names
  • 1,3-Propanedithiol
  • Dithiotrimethyleneglycol
  • Trimethylenedithioglycol
  • Trimethylenedithiol
  • Trimethylene dimercaptan
  • 1,3-Propanedimercaptan
  • 1,3-Trimethylenedithiol
  • 3-Mercaptopropanethiol
  • 1,3-Dithiolpropane
  • Propan-1,3-dithiol
  • 1,3-Dithiopropanol
  • 1,3-Dimercaptopropane

Work with Propane-1,3-dithiol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Butanedithiol1191-08-878 % similar 1,6-Hexanedithiol1191-43-170 % similar 1,8-Octanedithiol1191-62-470 % similar 1,10-Decanedithiol1191-67-970 % similar 1,9-Nonanedithiol3489-28-970 % similar 1,5-Pentanedithiol928-98-370 % similar Ethane-1,2-dithiol540-63-656 % similar 1-Butanethiol109-79-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4-Dithiapentane1618-26-4 1,2-Propanedithiol814-67-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia